Geometry & MOs

Info

ID:

128716

PubChem CID:

51055145

Reduced:

N3O25C57H83 (1)

Stoich.:

A3B25C57D83 (1)

Weight, g/mol:

750.395181

ΔHf, kcal/mol:

-1179.62

Dipole, Da:

6.63

IP(EA), eV:

 -9.67(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5R,7R,10R,11R,15S,16S,18S)-8-methoxy-6,6,15-trimethyl-19-methylidene-18-(phenylmethoxymethoxy)-16-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-11-trimethylsilyloxy-20-oxahexacyclo[14.2.1.17,10.01,15.02,12.05,10]icosa-2(12),8-dien-4-one

Drug info:

PubChemData

Smile

C[C@@]1(CCC2(CCC3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)NC(CCC(=O)O)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)NC(CCC(=O)O)C(=O)O)O)O)O)C)C)C2C1)C)C)C(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations